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MassBank Record: PR308750

Eleutheroside E; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR308750
RECORD_TITLE: Eleutheroside E; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: Annotation level-1

CH$NAME: Eleutheroside E
CH$COMPOUND_CLASS: Lignols
CH$FORMULA: C34H46O18
CH$EXACT_MASS: 742.724
CH$SMILES: COC1=CC(=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O)C1OCC2C1COC2C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1
CH$IUPAC: InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3
CH$LINK: INCHIKEY FFDULTAFAQRACT-UHFFFAOYSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.61
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 741.26114

PK$SPLASH: splash10-014i-0000950000-9210641fa5ffde14e408
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  75.7447 19.0 4
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  262.30667 41.0 9
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  360.75055 28.0 6
  370.32419 24.0 5
  373.1835 20.0 4
  391.10724 16.0 3
  399.12579 18.0 4
  402.13394 145.0 31
  403.12869 32.0 7
  403.43689 17.0 4
  404.14481 18.0 4
  409.78137 25.0 5
  413.4718 16.0 3
  417.15396 4722.0 999
  417.18387 50.0 11
  417.2905 18.0 4
  418.15414 796.0 168
  418.168 286.0 61
  418.19324 20.0 4
  419.15622 132.0 28
  419.1731 77.0 16
  420.73389 16.0 3
  429.31177 18.0 4
  442.19351 17.0 4
  526.02936 22.0 5
  562.76746 24.0 5
  579.20789 2657.0 562
  580.04688 16.0 3
  580.21057 859.0 182
  580.26715 21.0 4
  581.1701 25.0 5
  581.20715 203.0 43
  581.22272 168.0 36
  582.2326 18.0 4
  586.03143 16.0 3
  693.19843 25.0 5
  708.74695 16.0 3
  741.26044 207.0 44
//

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